The computation of Hartree-Fock polarizabilities are currently available for restricted HF. A description of how to perform generic HF calculations are given in the Hartree-Fock calculation tutorial. In addition to the sections that are needed for a ground state HF calculation, the tdhf response keyword must be specified in the do section:
- do
tdhf excited state
Furthermore, you must add the solver tdhf response section and specify the frequencies for which you want to compute the polarizabilities, for instance:
- solver tdhf es
frequencies: {0.0d0, 0.072d0, -0.072d0}
A minimal working example is:
- do
tdhf response
- memory
available: 8
- method
hf
- solver tdhf response
frequencies: {0.0d0, 0.072d0, -0.072d0}
- geometry
basis: cc-pVDZ
H 0.8475370000 0.0347360000 1.0345270000
C 0.3504820000 0.0067450000 0.0608350000
H 0.6350750000 0.8927640000 -0.5200650000
H 0.6629360000 -0.8933800000 -0.4828330000
O -1.0108350000 -0.0082340000 0.3643870000
H -1.4851950000 -0.0326310000 -0.4568520000
If successful, you should find the polarizabilities for the desired frequencies at the end of the output file:
Determining TDHF polarizabilities
=================================
RHF polarizability for frequency 0.0000E+00:
--------------------------------------------
<< mu_x, mu_x >>: -16.530473073826
<< mu_x, mu_y >>: -0.053395729262
<< mu_x, mu_z >>: -0.696915279065
<< mu_y, mu_x >>: -0.053395729293
<< mu_y, mu_y >>: -14.041555340045
<< mu_y, mu_z >>: -0.042501961050
<< mu_z, mu_x >>: -0.696915279078
<< mu_z, mu_y >>: -0.042501961052
<< mu_z, mu_z >>: -15.580356442772
--------------------------------------------
RHF polarizability for frequency 0.7200E-01:
--------------------------------------------
<< mu_x, mu_x >>: -16.738269759140
<< mu_x, mu_y >>: -0.053425576976
<< mu_x, mu_z >>: -0.709938445749
<< mu_y, mu_x >>: -0.053425576986
<< mu_y, mu_y >>: -14.264814625850
<< mu_y, mu_z >>: -0.042708032494
<< mu_z, mu_x >>: -0.709938445776
<< mu_z, mu_y >>: -0.042708032482
<< mu_z, mu_z >>: -15.804021596120
--------------------------------------------
RHF polarizability for frequency -0.7200E-01:
--------------------------------------------
<< mu_x, mu_x >>: -16.738269759140
<< mu_x, mu_y >>: -0.053425576976
<< mu_x, mu_z >>: -0.709938445749
<< mu_y, mu_x >>: -0.053425576986
<< mu_y, mu_y >>: -14.264814625850
<< mu_y, mu_z >>: -0.042708032494
<< mu_z, mu_x >>: -0.709938445776
<< mu_z, mu_y >>: -0.042708032482
<< mu_z, mu_z >>: -15.804021596120
--------------------------------------------